Information card for entry 1514418

Structure parameters

• Formula: C65 H5 N O5
• Calculated formula: C65 H5 N O5
• SMILES: O=C1c2c3c4c5C(=O)N(C(=O)c5c5c6c7C(=O)c8c9C(=O)c%10c1c1c2c2c%11c%12c%13c%14c%15c(c4c5c4c%15c5c%15c(c64)c4c6c%15c%15c%16c%17c6c(c6c%17c%17c(c%16c%12c%15c%145)c%11c1c%17c%10c96)c8c74)c3c2%13)c1ccccc1
• Title of publication: Molecular containers with a dynamic orifice: open-cage fullerenes capable of encapsulating either H2O or H2 under mild conditions
• Authors of publication: Yu, Yuming; Shi, Lijun; Yang, Dazhi; Gan, Liangbing
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 814
• a: 18.742 ± 0.004 Å
• b: 13.442 ± 0.003 Å
• c: 18.553 ± 0.004 Å
• α: 90°
• β: 114.4 ± 0.003°
• γ: 90°
• Cell volume: 4256.6 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No